Computer simulations of the dynamic properties of methane in a model silica gel

• Published in: Condensed Matter Physics
• Date: 2003
• Main Authors: Patsahan, T., Trokhymchuk, A., Holovko, M.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2003
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120691
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Computer simulations of the dynamic properties of methane in a model silica gel / T. Patsahan, A. Trokhymchuk, M. Holovko // Condensed Matter Physics. — 2003. — Т. 6, № 1(33). — С. 3-21. — Бібліогр.: 21 назв. — англ.

Molecular dynamics (MD) simulations are reported for a Lennard-Jones fluid adsorbed into a model silica gel to study the dynamic properties of the adsorbed methane molecules. The mean-square displacement and velocity autocorrelation function of the adsorbed molecules are calculated for a set of...